70699399 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 35 15 15 15 15 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 9 10 11 12 12 13 14 15 16 17 17 18 19 19 20 21 24 24 25 26 29 30 31 32 33 34 35 36 37 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 47 47 48 48 48 49 49 49 50 50 51 51 51 52 52 52 53 53 54 54 54 55 55 56 57 57 57 58 58 58 59 60 61 61 62 62 62 63 63 64 64 65 65 66 66 66 67 68 68 68 69 69 70 70 70 71 72 72 73 73 75 75 77 77 79 79 81 81 82 83 83 84 84 86 86 90 90 92 92 82 9 14 20 22 10 13 21 23 11 18 25 27 15 16 26 28 50 56 53 59 55 60 49 51 52 65 67 61 63 62 64 68 71 72 69 132 134 135 73 141 143 144 74 76 78 80 85 87 88 89 91 56 74 75 59 76 77 60 78 79 67 80 81 71 86 88 74 85 136 76 87 137 78 89 139 80 91 145 88 93 93 148 149 50 54 94 61 95 53 57 96 55 58 97 64 98 56 99 100 63 101 102 59 103 104 60 105 106 107 108 109 110 65 66 111 112 113 114 115 73 116 67 117 118 119 69 72 120 70 121 71 122 123 124 125 126 127 128 82 129 83 130 84 131 90 133 85 87 138 89 140 92 142 91 146 93 147 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 49 9 54 50 94 2 1 50 6 49 61 95 1 1 51 10 57 53 96 2 1 52 11 58 55 97 2 1 53 7 51 64 98 1 1 55 8 52 63 101 1 1 56 6 38 54 102 1 1 59 7 39 57 107 1 1 60 8 40 58 108 1 1 62 15 66 65 111 2 1 65 12 62 73 116 1 1 67 12 41 66 119 1 1 68 17 69 72 120 1 1 69 19 70 68 121 2 1 71 17 42 70 124 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 13.2305 12.8802 17.6326 9.099 20.8905 15.7716 20.6931 9.8034 13.8748 18.2204 9.8422 23.7818 17.0448 11.8857 21.885 19.896 6.8425 8.3559 8.7912 12.7757 18.4416 12.9848 16.8236 25.0551 9.7682 20.995 8.4299 20.786 16.6946 20.7976 9.2411 24.7049 14.9625 24.2617 5.1669 5.8527 22.9728 14.9625 21.6636 8.0821 22.9728 5.348 15.8286 22.5297 7.5469 23.8388 3.7657 2.3644 14.4625 15.4625 19.2149 9.6343 19.7149 14.1535 10.3034 14.9625 19.8841 8.7207 20.7976 8.8253 16.0503 22.4728 11.2979 19.3082 23.4728 22.1638 22.9728 7.8207 7.9252 7.0116 6.3425 8.5638 24.0606 15.8286 14.0965 21.6636 22.5297 8.29 7.131 23.8388 22.1068 14.0965 23.3957 6.3879 14.9625 4.9413 23.3957 4.7602 6.5958 22.1068 22.9728 3.9467 3.359 13.8502 16.0749 18.8773 10.2331 20.1051 13.8435 13.5871 10.6411 15.515 19.3825 20.1941 8.1143 8.5291 20.7652 8.9857 15.4931 16.2212 21.8604 11.127 11.8552 18.8775 18.7942 24.0852 21.8538 21.5974 23.5252 7.6602 8.4452 6.51 7.3216 6.0048 8.8924 9.1387 23.5033 24.2315 13.5596 22.5297 7.0022 8.7912 21.5699 13.2773 18.3768 16.3655 22.5297 23.9326 7.6758 5.7982 25.4196 5.3057 10.3746 20.4934 24.3758 21.5699 3.6946 2.1122 2 5.347 0.1037 -0.7053 -2.8867 1.0743 1.7593 -0.7517 0.3698 -0.0008 -1.5143 -2.2175 2.7298 0.1037 0.2082 0.9697 1.1788 -4.9952 -3.5558 -6.6976 -0.8908 -0.1175 1.0982 -1.2931 1.0743 -3.6298 2.0688 -2.1435 0.0797 3.347 -3.7462 2.1182 4.3176 6.347 -3.7462 -4.2432 2.8384 7.3176 3.347 -2.2462 0.831 4.3176 -5.9657 4.847 -3.7462 2.4783 5.8176 -5.2612 -6.2793 0.8082 0.8082 -1.4098 -1.2394 -0.5438 1.7593 -0.4962 2.347 -2.1529 -0.8327 -1.7462 0.1619 -0.0008 1.7788 -0.6008 0.3698 1.7788 2.7298 3.3176 -5.2031 -6.1976 -6.6043 -5.8612 -4.534 0.9697 3.847 3.847 -3.2462 -1.7462 1.8092 0.522 4.8176 4.8176 4.847 -2.2462 1.1911 5.347 -6.8793 -3.2462 -5.1567 2.1693 5.8176 6.3176 -6.9838 -6.1748 0.9052 0.9052 -0.8898 -1.3999 -0.0619 2.2962 1.5071 0.0237 2.6285 -2.5174 -2.6899 -0.7037 -1.4223 -2.3654 0.7607 -0.2726 -0.5968 1.8758 -1.1968 -0.8726 0.8158 0.0231 1.8758 3.2668 2.4776 3.5991 -4.6042 -5.8599 -6.9688 -7.1413 -5.3412 -5.0597 -4.3017 0.698 0.3738 3.537 -1.1262 -0.0845 -7.3176 4.5076 -1.2552 0.4991 5.157 -4.3662 -1.9362 3.0847 0.9995 0.5727 -7.3809 -3.5009 2.4332 6.1276 6.1276 -7.5502 -6.8457 -5.7777 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 6 6 5 5 6 6 5 6 5 6 6 6 5 6 8 8 8 8 8 8 8 8 8 8 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 49 50 51 52 53 55 56 59 60 62 65 67 68 69 71 75 77 79 81 82 83 84 86 90 92 74 75 76 77 78 79 80 81 86 88 74 85 76 87 78 89 80 91 88 93 9 61 10 11 64 63 38 39 40 15 73 41 72 19 42 82 83 84 90 85 87 89 92 91 93 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3440 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 32 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 26 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFE03801000000000000000000000000122448912204081020000000000000000001E00500820018814E18006010003C00710A84023767480800001000200080000180050A110020080000E40000F17220300C0B030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-5-(5-bromo-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)tetrahydrofuran-2-yl]methyl [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)tetrahydrofuran-3-yl] hydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-3-hydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxo-1-pyrimidinyl)-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-5-(5-bromo-2,4-dioxo-1-pyrimidinyl)-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxo-1-pyrimidinyl)-2-oxolanyl]methyl [(2R,3S,5R)-5-(2,4-dioxo-1-pyrimidinyl)-2-(hydroxymethyl)-3-oxolanyl] hydrogen phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2<I>R</I>,3<I>S</I>,5<I>R</I>)-3-[[(2<I>R</I>,3<I>S</I>,5<I>R</I>)-3-[[(2<I>R</I>,3<I>S</I>,5<I>R</I>)-3-[[(2<I>R</I>,3<I>S</I>,5<I>R</I>)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-bromo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2<I>R</I>,3<I>S</I>,5<I>R</I>)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-bromo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-5-[5-bromanyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]oxolan-2-yl]methyl [(2R,3S,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-5-(2,4-diketopyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-5-(5-bromo-2,4-diketo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-5-(2,4-diketopyrimidin-1-yl)tetrahydrofuran-2-yl]methyl [(2R,3S,5R)-5-(2,4-diketopyrimidin-1-yl)-2-methylol-tetrahydrofuran-3-yl] hydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C45H56BrN11O32P4/c46-20-14-57(45(68)52-40(20)63)39-13-25(89-93(75,76)79-18-29-23(11-37(84-29)55-7-3-33(61)50-43(55)66)87-90(69,70)77-16-27-21(59)9-35(82-27)53-5-1-31(47)48-41(53)64)30(85-39)19-80-92(73,74)88-24-12-38(56-8-4-34(62)51-44(56)67)83-28(24)17-78-91(71,72)86-22-10-36(81-26(22)15-58)54-6-2-32(60)49-42(54)65/h1-8,14,21-30,35-39,58-59H,9-13,15-19H2,(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H2,47,48,64)(H,49,60,65)(H,50,61,66)(H,51,62,67)(H,52,63,68)/t21-,22-,23-,24-,25-,26+,27+,28+,29+,30+,35+,36+,37+,38+,39+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DKDIIUXRFNYPAJ-OBRHYHRYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -9.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1465.12267 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C45H56BrN11O32P4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1466.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OC3CC(OC3COP(=O)(O)OC4CC(OC4COP(=O)(O)OC5CC(OC5COP(=O)(O)OC6CC(OC6CO)N7C=CC(=O)NC7=O)N8C=CC(=O)NC8=O)N9C=C(C(=O)NC9=O)Br)N1C=CC(=O)NC1=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O)O[C@H]6C[C@@H](O[C@@H]6CO)N7C=CC(=O)NC7=O)N8C=CC(=O)NC8=O)N9C=C(C(=O)NC9=O)Br)N1C=CC(=O)NC1=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 566 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1465.12267 93 15 15 0 0 0 0 0 1 -1